2-(3-Bromo-2,2-dimethylpropyl)isoindoline-1,3-dione

Introduction

CAS No. :	111992-61-1	MDL No. :	MFCD12028466
Formula :	C13H14BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQAHBCLEIHEEPN-UHFFFAOYSA-N
M.W :	296.16	Pubchem ID :	230357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.56
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0373 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0377 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00858 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine